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The title compound, [Fe(C5H5)(C17H16N3O)], a new Schiff base containing a ferrocenyl group, has been characterized structurally. The central C-N=C-C linkage has a near-planar geometry, indicating extensive conjugation.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805004344/br6181sup1.cif
Contains datablocks Y1808, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805004344/br6181Isup2.hkl
Contains datablock I

CCDC reference: 269367

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.033
  • wR factor = 0.076
  • Data-to-parameter ratio = 13.5

checkCIF/PLATON results

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No errors found in this datablock

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

trans-4-(Ferrocenylideneamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one top
Crystal data top
[Fe(C5H5)(C17H16N3O)]F(000) = 832
Mr = 399.27Dx = 1.436 Mg m3
Monoclinic, P21/nMelting point: 459 K
Hall symbol: -P 2ynMo Kα radiation, λ = 0.71073 Å
a = 7.4749 (6) ÅCell parameters from 34 reflections
b = 17.426 (2) Åθ = 6.2–14.5°
c = 14.443 (2) ŵ = 0.83 mm1
β = 101.087 (8)°T = 296 K
V = 1846.1 (4) Å3Prism, yellow
Z = 40.48 × 0.32 × 0.24 mm
Data collection top
Siemens P4
diffractometer
2530 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tubeRint = 0.022
Graphite monochromatorθmax = 25.3°, θmin = 1.9°
w scansh = 08
Absorption correction: multi-scan
(SHELXTL; Sheldrick, 1997b)
k = 020
Tmin = 0.694, Tmax = 0.819l = 1717
3870 measured reflections3 standard reflections every 97 reflections
3335 independent reflections intensity decay: 5.6%
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.033H-atom parameters constrained
wR(F2) = 0.076 w = 1/[σ2(Fo2) + (0.0366P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.00(Δ/σ)max = 0.001
3335 reflectionsΔρmax = 0.27 e Å3
247 parametersΔρmin = 0.27 e Å3
0 restraintsExtinction correction: SHELXL
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0066 (6)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe0.08504 (4)0.804358 (18)0.58965 (2)0.02957 (12)
O10.1036 (2)0.56677 (10)0.34334 (12)0.0479 (5)
N10.3556 (2)0.50682 (11)0.30317 (13)0.0336 (5)
N20.5422 (2)0.50232 (11)0.34296 (13)0.0315 (5)
N30.4104 (3)0.64861 (11)0.49027 (13)0.0330 (5)
C10.1197 (3)0.45898 (15)0.17813 (17)0.0413 (6)
H10.07960.50910.16550.050*
C20.0331 (3)0.39835 (17)0.12520 (17)0.0484 (7)
H20.06760.40780.07770.058*
C30.0954 (4)0.32447 (16)0.14258 (18)0.0461 (7)
H30.03870.28430.10590.055*
C40.2413 (4)0.31000 (15)0.21416 (18)0.0453 (6)
H40.28300.26000.22570.054*
C50.3264 (3)0.36917 (14)0.26908 (17)0.0375 (6)
H50.42310.35910.31850.045*
C60.2665 (3)0.44368 (14)0.24993 (16)0.0324 (5)
C70.2700 (3)0.55791 (13)0.35564 (16)0.0331 (5)
C80.4174 (3)0.59212 (12)0.42145 (15)0.0293 (5)
C90.5762 (3)0.55917 (13)0.40944 (16)0.0298 (5)
C100.6653 (3)0.48647 (14)0.27834 (17)0.0395 (6)
H10A0.65350.52600.23130.047*
H10B0.63490.43780.24830.047*
H10C0.78860.48510.31290.047*
C110.7642 (3)0.57662 (14)0.45930 (17)0.0410 (6)
H11A0.83240.59790.41550.049*
H11B0.82190.53030.48590.049*
H11C0.76000.61300.50880.049*
C120.2658 (3)0.65653 (13)0.52414 (16)0.0337 (6)
H120.16490.62570.50220.040*
C130.2579 (3)0.71361 (13)0.59711 (16)0.0319 (5)
C140.3594 (3)0.78280 (13)0.61254 (17)0.0370 (6)
H140.44120.80070.57650.044*
C150.3148 (3)0.81990 (15)0.69214 (17)0.0411 (6)
H150.36250.86630.71750.049*
C160.1856 (3)0.77437 (15)0.72642 (16)0.0422 (6)
H160.13370.78550.77840.051*
C170.1488 (3)0.70894 (14)0.66796 (16)0.0373 (6)
H170.06770.66970.67450.045*
C180.0804 (4)0.80135 (16)0.45992 (18)0.0481 (7)
H180.07520.76570.41250.058*
C190.0134 (4)0.87152 (16)0.47214 (18)0.0483 (7)
H190.09210.89040.43500.058*
C200.0341 (4)0.90816 (15)0.55152 (18)0.0486 (7)
H200.00710.95590.57550.058*
C210.1543 (4)0.85974 (16)0.58757 (19)0.0505 (7)
H210.20590.86970.64000.061*
C220.1833 (3)0.79385 (16)0.53105 (19)0.0485 (7)
H220.25750.75250.53920.058*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe0.02855 (19)0.02857 (19)0.02984 (19)0.00433 (16)0.00123 (13)0.00200 (15)
O10.0241 (9)0.0633 (12)0.0518 (11)0.0091 (9)0.0037 (8)0.0163 (9)
N10.0226 (10)0.0378 (12)0.0371 (11)0.0012 (9)0.0020 (9)0.0078 (9)
N20.0221 (10)0.0357 (11)0.0357 (11)0.0000 (9)0.0030 (9)0.0055 (9)
N30.0280 (11)0.0327 (11)0.0366 (11)0.0044 (9)0.0016 (9)0.0023 (9)
C10.0358 (14)0.0439 (16)0.0403 (15)0.0035 (12)0.0024 (12)0.0022 (12)
C20.0392 (15)0.065 (2)0.0362 (14)0.0085 (14)0.0060 (12)0.0075 (14)
C30.0501 (17)0.0497 (18)0.0384 (15)0.0174 (14)0.0083 (13)0.0108 (12)
C40.0517 (16)0.0367 (14)0.0479 (15)0.0059 (13)0.0110 (13)0.0016 (13)
C50.0349 (14)0.0384 (14)0.0367 (13)0.0028 (11)0.0007 (11)0.0010 (11)
C60.0290 (13)0.0388 (13)0.0296 (12)0.0050 (11)0.0056 (10)0.0058 (10)
C70.0293 (13)0.0343 (13)0.0343 (13)0.0045 (11)0.0027 (11)0.0007 (11)
C80.0278 (12)0.0266 (12)0.0324 (12)0.0009 (11)0.0029 (10)0.0011 (10)
C90.0276 (12)0.0285 (12)0.0324 (13)0.0011 (10)0.0033 (10)0.0002 (10)
C100.0344 (14)0.0447 (15)0.0406 (14)0.0003 (12)0.0104 (11)0.0026 (12)
C110.0289 (13)0.0442 (15)0.0484 (15)0.0036 (12)0.0037 (12)0.0125 (12)
C120.0311 (13)0.0297 (13)0.0375 (13)0.0044 (11)0.0005 (11)0.0004 (11)
C130.0281 (12)0.0312 (13)0.0342 (13)0.0077 (10)0.0008 (10)0.0013 (10)
C140.0261 (13)0.0421 (15)0.0411 (14)0.0010 (11)0.0024 (10)0.0040 (11)
C150.0335 (14)0.0432 (16)0.0408 (14)0.0030 (12)0.0073 (12)0.0111 (12)
C160.0484 (16)0.0492 (15)0.0275 (13)0.0125 (13)0.0038 (11)0.0019 (12)
C170.0382 (14)0.0357 (15)0.0368 (13)0.0054 (11)0.0044 (11)0.0075 (11)
C180.0482 (16)0.0513 (17)0.0370 (14)0.0154 (14)0.0109 (12)0.0078 (13)
C190.0515 (17)0.0518 (17)0.0389 (15)0.0102 (14)0.0016 (13)0.0122 (13)
C200.0562 (17)0.0324 (14)0.0509 (16)0.0122 (13)0.0054 (14)0.0005 (13)
C210.0447 (16)0.0572 (18)0.0498 (16)0.0269 (15)0.0090 (14)0.0052 (14)
C220.0250 (13)0.0513 (17)0.0650 (18)0.0071 (12)0.0020 (13)0.0010 (14)
Geometric parameters (Å, º) top
Fe—C172.016 (2)C8—C91.359 (3)
Fe—C212.028 (2)C9—C111.482 (3)
Fe—C222.030 (2)C10—H10A0.9600
Fe—C132.032 (2)C10—H10B0.9600
Fe—C182.037 (2)C10—H10C0.9600
Fe—C162.042 (2)C11—H11A0.9600
Fe—C202.044 (3)C11—H11B0.9600
Fe—C192.046 (2)C11—H11C0.9600
Fe—C142.048 (2)C12—C131.459 (3)
Fe—C152.058 (2)C12—H120.9300
O1—C71.232 (3)C13—C141.419 (3)
N1—C71.401 (3)C13—C171.428 (3)
N1—N21.405 (2)C14—C151.413 (3)
N1—C61.431 (3)C14—H140.9300
N2—C91.369 (3)C15—C161.411 (3)
N2—C101.458 (3)C15—H150.9300
N3—C121.277 (3)C16—C171.414 (3)
N3—C81.407 (3)C16—H160.9300
C1—C61.383 (3)C17—H170.9300
C1—C21.389 (3)C18—C221.403 (4)
C1—H10.9300C18—C191.404 (4)
C2—C31.376 (4)C18—H180.9300
C2—H20.9300C19—C201.416 (4)
C3—C41.374 (4)C19—H190.9300
C3—H30.9300C20—C211.404 (4)
C4—C51.380 (3)C20—H200.9300
C4—H40.9300C21—C221.401 (4)
C5—C61.384 (3)C21—H210.9300
C5—H50.9300C22—H220.9300
C7—C81.438 (3)
C17—Fe—C21120.89 (11)C8—C9—C11128.4 (2)
C17—Fe—C22105.51 (11)N2—C9—C11121.3 (2)
C21—Fe—C2240.41 (10)N2—C10—H10A109.5
C17—Fe—C1341.32 (9)N2—C10—H10B109.5
C21—Fe—C13157.13 (11)H10A—C10—H10B109.5
C22—Fe—C13121.28 (10)N2—C10—H10C109.5
C17—Fe—C18122.07 (11)H10A—C10—H10C109.5
C21—Fe—C1867.73 (11)H10B—C10—H10C109.5
C22—Fe—C1840.35 (10)C9—C11—H11A109.5
C13—Fe—C18107.22 (10)C9—C11—H11B109.5
C17—Fe—C1640.78 (9)H11A—C11—H11B109.5
C21—Fe—C16107.20 (11)C9—C11—H11C109.5
C22—Fe—C16122.05 (11)H11A—C11—H11C109.5
C13—Fe—C1668.74 (9)H11B—C11—H11C109.5
C18—Fe—C16158.20 (11)N3—C12—C13120.4 (2)
C17—Fe—C20157.61 (11)N3—C12—H12119.8
C21—Fe—C2040.33 (10)C13—C12—H12119.8
C22—Fe—C2067.87 (11)C14—C13—C17107.3 (2)
C13—Fe—C20160.48 (11)C14—C13—C12126.7 (2)
C18—Fe—C2067.62 (11)C17—C13—C12125.9 (2)
C16—Fe—C20123.18 (10)C14—C13—Fe70.26 (13)
C17—Fe—C19158.91 (10)C17—C13—Fe68.74 (13)
C21—Fe—C1968.04 (11)C12—C13—Fe127.30 (16)
C22—Fe—C1968.02 (11)C15—C14—C13108.3 (2)
C13—Fe—C19123.47 (10)C15—C14—Fe70.26 (14)
C18—Fe—C1940.21 (10)C13—C14—Fe69.03 (13)
C16—Fe—C19159.67 (11)C15—C14—H14125.9
C20—Fe—C1940.50 (10)C13—C14—H14125.9
C17—Fe—C1468.71 (10)Fe—C14—H14126.4
C21—Fe—C14160.52 (11)C16—C15—C14108.2 (2)
C22—Fe—C14158.31 (10)C16—C15—Fe69.24 (13)
C13—Fe—C1440.70 (9)C14—C15—Fe69.48 (13)
C18—Fe—C14123.75 (10)C16—C15—H15125.9
C16—Fe—C1468.04 (10)C14—C15—H15125.9
C20—Fe—C14125.20 (11)Fe—C15—H15127.0
C19—Fe—C14109.46 (11)C15—C16—C17108.2 (2)
C17—Fe—C1568.32 (10)C15—C16—Fe70.50 (14)
C21—Fe—C15124.04 (10)C17—C16—Fe68.62 (13)
C22—Fe—C15158.87 (11)C15—C16—H16125.9
C13—Fe—C1568.28 (9)C17—C16—H16125.9
C18—Fe—C15159.99 (11)Fe—C16—H16126.5
C16—Fe—C1540.26 (10)C16—C17—C13108.0 (2)
C20—Fe—C15109.71 (10)C16—C17—Fe70.60 (13)
C19—Fe—C15124.77 (11)C13—C17—Fe69.94 (13)
C14—Fe—C1540.26 (9)C16—C17—H17126.0
C7—N1—N2109.57 (17)C13—C17—H17126.0
C7—N1—C6124.45 (19)Fe—C17—H17125.1
N2—N1—C6119.97 (18)C22—C18—C19108.7 (2)
C9—N2—N1106.39 (17)C22—C18—Fe69.53 (14)
C9—N2—C10122.10 (19)C19—C18—Fe70.24 (14)
N1—N2—C10116.63 (18)C22—C18—H18125.7
C12—N3—C8119.7 (2)C19—C18—H18125.7
C6—C1—C2119.0 (2)Fe—C18—H18126.1
C6—C1—H1120.5C18—C19—C20107.3 (3)
C2—C1—H1120.5C18—C19—Fe69.56 (15)
C3—C2—C1120.4 (2)C20—C19—Fe69.68 (14)
C3—C2—H2119.8C18—C19—H19126.3
C1—C2—H2119.8C20—C19—H19126.3
C4—C3—C2120.1 (2)Fe—C19—H19126.0
C4—C3—H3120.0C21—C20—C19107.9 (2)
C2—C3—H3120.0C21—C20—Fe69.21 (14)
C3—C4—C5120.5 (2)C19—C20—Fe69.83 (14)
C3—C4—H4119.8C21—C20—H20126.1
C5—C4—H4119.8C19—C20—H20126.1
C4—C5—C6119.4 (2)Fe—C20—H20126.5
C4—C5—H5120.3C22—C21—C20108.3 (2)
C6—C5—H5120.3C22—C21—Fe69.87 (14)
C1—C6—C5120.7 (2)C20—C21—Fe70.46 (15)
C1—C6—N1118.3 (2)C22—C21—H21125.8
C5—C6—N1121.0 (2)C20—C21—H21125.8
O1—C7—N1123.7 (2)Fe—C21—H21125.4
O1—C7—C8131.8 (2)C21—C22—C18107.8 (3)
N1—C7—C8104.46 (19)C21—C22—Fe69.72 (15)
C9—C8—N3122.5 (2)C18—C22—Fe70.12 (14)
C9—C8—C7108.5 (2)C21—C22—H22126.1
N3—C8—C7129.0 (2)C18—C22—H22126.1
C8—C9—N2110.27 (19)Fe—C22—H22125.6
C7—N1—N2—C99.6 (2)C15—Fe—C16—C17119.6 (2)
C6—N1—N2—C9163.45 (19)C15—C16—C17—C130.6 (3)
C7—N1—N2—C10149.6 (2)Fe—C16—C17—C1360.20 (15)
C6—N1—N2—C1056.5 (3)C15—C16—C17—Fe59.62 (17)
C6—C1—C2—C31.6 (4)C14—C13—C17—C160.7 (2)
C1—C2—C3—C41.6 (4)C12—C13—C17—C16178.0 (2)
C2—C3—C4—C50.0 (4)Fe—C13—C17—C1660.61 (16)
C3—C4—C5—C61.7 (4)C14—C13—C17—Fe59.94 (15)
C2—C1—C6—C50.1 (4)C12—C13—C17—Fe121.4 (2)
C2—C1—C6—N1179.3 (2)C21—Fe—C17—C1680.43 (18)
C4—C5—C6—C11.7 (4)C22—Fe—C17—C16121.43 (16)
C4—C5—C6—N1177.7 (2)C13—Fe—C17—C16118.5 (2)
C7—N1—C6—C159.9 (3)C18—Fe—C17—C16162.02 (15)
N2—N1—C6—C1150.3 (2)C20—Fe—C17—C1652.1 (3)
C7—N1—C6—C5120.7 (3)C19—Fe—C17—C16169.7 (3)
N2—N1—C6—C529.1 (3)C14—Fe—C17—C1680.64 (16)
N2—N1—C7—O1171.7 (2)C15—Fe—C17—C1637.22 (15)
C6—N1—C7—O119.3 (4)C21—Fe—C17—C13161.02 (14)
N2—N1—C7—C87.5 (2)C22—Fe—C17—C13120.03 (15)
C6—N1—C7—C8160.0 (2)C18—Fe—C17—C1379.44 (17)
C12—N3—C8—C9153.0 (2)C16—Fe—C17—C13118.5 (2)
C12—N3—C8—C725.2 (3)C20—Fe—C17—C13170.6 (2)
O1—C7—C8—C9176.4 (3)C19—Fe—C17—C1351.1 (3)
N1—C7—C8—C92.8 (3)C14—Fe—C17—C1337.91 (13)
O1—C7—C8—N32.0 (4)C15—Fe—C17—C1381.33 (15)
N1—C7—C8—N3178.8 (2)C17—Fe—C18—C2275.53 (18)
N3—C8—C9—N2175.43 (19)C21—Fe—C18—C2237.93 (16)
C7—C8—C9—N23.1 (3)C13—Fe—C18—C22118.34 (16)
N3—C8—C9—C112.9 (4)C16—Fe—C18—C2242.6 (3)
C7—C8—C9—C11178.5 (2)C20—Fe—C18—C2281.69 (18)
N1—N2—C9—C87.7 (3)C19—Fe—C18—C22119.8 (2)
C10—N2—C9—C8145.1 (2)C14—Fe—C18—C22159.97 (15)
N1—N2—C9—C11173.8 (2)C15—Fe—C18—C22168.0 (3)
C10—N2—C9—C1136.4 (3)C17—Fe—C18—C19164.66 (15)
C8—N3—C12—C13178.56 (19)C21—Fe—C18—C1981.88 (18)
N3—C12—C13—C1426.9 (3)C22—Fe—C18—C19119.8 (2)
N3—C12—C13—C17151.5 (2)C13—Fe—C18—C19121.85 (16)
N3—C12—C13—Fe119.1 (2)C16—Fe—C18—C19162.5 (2)
C17—Fe—C13—C14118.61 (19)C20—Fe—C18—C1938.12 (16)
C21—Fe—C13—C14164.5 (2)C14—Fe—C18—C1980.22 (19)
C22—Fe—C13—C14163.93 (14)C15—Fe—C18—C1948.2 (4)
C18—Fe—C13—C14122.11 (15)C22—C18—C19—C200.6 (3)
C16—Fe—C13—C1480.61 (15)Fe—C18—C19—C2059.69 (17)
C20—Fe—C13—C1450.7 (3)C22—C18—C19—Fe59.10 (18)
C19—Fe—C13—C1481.01 (17)C17—Fe—C19—C1838.5 (4)
C15—Fe—C13—C1437.20 (14)C21—Fe—C19—C1881.02 (17)
C21—Fe—C13—C1745.9 (3)C22—Fe—C19—C1837.29 (16)
C22—Fe—C13—C1777.47 (17)C13—Fe—C19—C1876.56 (19)
C18—Fe—C13—C17119.29 (15)C16—Fe—C19—C18161.2 (3)
C16—Fe—C13—C1738.00 (14)C20—Fe—C19—C18118.5 (2)
C20—Fe—C13—C17169.3 (3)C14—Fe—C19—C18119.65 (16)
C19—Fe—C13—C17160.38 (14)C15—Fe—C19—C18161.92 (15)
C14—Fe—C13—C17118.61 (19)C17—Fe—C19—C20157.0 (3)
C15—Fe—C13—C1781.41 (15)C21—Fe—C19—C2037.48 (16)
C17—Fe—C13—C12119.7 (3)C22—Fe—C19—C2081.21 (18)
C21—Fe—C13—C1273.8 (3)C13—Fe—C19—C20164.94 (16)
C22—Fe—C13—C1242.2 (3)C18—Fe—C19—C20118.5 (2)
C18—Fe—C13—C120.4 (2)C16—Fe—C19—C2042.7 (4)
C16—Fe—C13—C12157.7 (2)C14—Fe—C19—C20121.85 (17)
C20—Fe—C13—C1271.0 (4)C15—Fe—C19—C2079.58 (19)
C19—Fe—C13—C1240.7 (3)C18—C19—C20—C210.7 (3)
C14—Fe—C13—C12121.7 (3)Fe—C19—C20—C2158.93 (17)
C15—Fe—C13—C12158.9 (2)C18—C19—C20—Fe59.62 (17)
C17—C13—C14—C150.5 (3)C17—Fe—C20—C2139.0 (3)
C12—C13—C14—C15178.1 (2)C22—Fe—C20—C2137.71 (16)
Fe—C13—C14—C1559.49 (16)C13—Fe—C20—C21159.7 (3)
C17—C13—C14—Fe58.98 (15)C18—Fe—C20—C2181.47 (17)
C12—C13—C14—Fe122.4 (2)C16—Fe—C20—C2177.04 (19)
C17—Fe—C14—C1581.18 (16)C19—Fe—C20—C21119.3 (2)
C21—Fe—C14—C1542.2 (4)C14—Fe—C20—C21162.13 (15)
C22—Fe—C14—C15159.5 (3)C15—Fe—C20—C21119.80 (16)
C13—Fe—C14—C15119.7 (2)C17—Fe—C20—C19158.4 (2)
C18—Fe—C14—C15163.68 (16)C21—Fe—C20—C19119.3 (2)
C16—Fe—C14—C1537.16 (15)C22—Fe—C20—C1981.60 (18)
C20—Fe—C14—C1578.80 (18)C13—Fe—C20—C1940.4 (4)
C19—Fe—C14—C15121.25 (16)C18—Fe—C20—C1937.85 (16)
C17—Fe—C14—C1338.48 (13)C16—Fe—C20—C19163.65 (16)
C21—Fe—C14—C13161.9 (3)C14—Fe—C20—C1978.56 (19)
C22—Fe—C14—C1339.8 (3)C15—Fe—C20—C19120.89 (17)
C18—Fe—C14—C1376.67 (17)C19—C20—C21—C220.5 (3)
C16—Fe—C14—C1382.49 (15)Fe—C20—C21—C2259.84 (17)
C20—Fe—C14—C13161.55 (14)C19—C20—C21—Fe59.32 (17)
C19—Fe—C14—C13119.09 (15)C17—Fe—C21—C2277.17 (19)
C15—Fe—C14—C13119.7 (2)C13—Fe—C21—C2243.6 (3)
C13—C14—C15—C160.2 (3)C18—Fe—C21—C2237.88 (17)
Fe—C14—C15—C1658.56 (16)C16—Fe—C21—C22119.56 (17)
C13—C14—C15—Fe58.73 (16)C20—Fe—C21—C22119.1 (2)
C17—Fe—C15—C1637.68 (14)C19—Fe—C21—C2281.43 (18)
C21—Fe—C15—C1675.78 (18)C14—Fe—C21—C22167.8 (3)
C22—Fe—C15—C1639.0 (4)C15—Fe—C21—C22160.55 (16)
C13—Fe—C15—C1682.32 (15)C17—Fe—C21—C20163.76 (15)
C18—Fe—C15—C16163.0 (3)C22—Fe—C21—C20119.1 (2)
C20—Fe—C15—C16118.46 (16)C13—Fe—C21—C20162.7 (2)
C19—Fe—C15—C16161.18 (15)C18—Fe—C21—C2081.18 (17)
C14—Fe—C15—C16119.9 (2)C16—Fe—C21—C20121.37 (16)
C17—Fe—C15—C1482.23 (16)C19—Fe—C21—C2037.63 (16)
C21—Fe—C15—C14164.30 (15)C14—Fe—C21—C2048.8 (4)
C22—Fe—C15—C14158.9 (3)C15—Fe—C21—C2080.39 (18)
C13—Fe—C15—C1437.59 (14)C20—C21—C22—C180.1 (3)
C18—Fe—C15—C1443.1 (4)Fe—C21—C22—C1860.06 (17)
C16—Fe—C15—C14119.9 (2)C20—C21—C22—Fe60.21 (18)
C20—Fe—C15—C14121.63 (16)C19—C18—C22—C210.3 (3)
C19—Fe—C15—C1478.90 (18)Fe—C18—C22—C2159.81 (17)
C14—C15—C16—C170.3 (3)C19—C18—C22—Fe59.53 (18)
Fe—C15—C16—C1758.46 (16)C17—Fe—C22—C21119.73 (17)
C14—C15—C16—Fe58.71 (16)C13—Fe—C22—C21161.72 (15)
C17—Fe—C16—C15119.6 (2)C18—Fe—C22—C21118.6 (2)
C21—Fe—C16—C15122.77 (16)C16—Fe—C22—C2178.62 (19)
C22—Fe—C16—C15164.47 (15)C20—Fe—C22—C2137.64 (16)
C13—Fe—C16—C1581.08 (15)C19—Fe—C22—C2181.49 (18)
C18—Fe—C16—C15164.4 (2)C14—Fe—C22—C21169.0 (2)
C20—Fe—C16—C1581.46 (18)C15—Fe—C22—C2149.9 (4)
C19—Fe—C16—C1549.7 (4)C17—Fe—C22—C18121.62 (17)
C14—Fe—C16—C1537.16 (14)C21—Fe—C22—C18118.6 (2)
C21—Fe—C16—C17117.65 (16)C13—Fe—C22—C1879.63 (18)
C22—Fe—C16—C1775.95 (18)C16—Fe—C22—C18162.73 (16)
C13—Fe—C16—C1738.49 (14)C20—Fe—C22—C1881.01 (18)
C18—Fe—C16—C1744.8 (3)C19—Fe—C22—C1837.16 (16)
C20—Fe—C16—C17158.97 (15)C14—Fe—C22—C1850.4 (4)
C19—Fe—C16—C17169.3 (3)C15—Fe—C22—C18168.6 (3)
C14—Fe—C16—C1782.42 (16)
 

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